GENERAL INFO

Title: 000154159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.138924183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9601 0.6271 4.0746 5.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8385 -103.0743 -111.3162 -4.9540 6.3292 -1.2913

JOB |

Energies

Energy Value Units
SCF Done: -844.138914962 Eh
Zero-point correction 0.293143 Eh
Thermal correction to Energy 0.311183 Eh
Thermal correction to Enthalpy 0.312127 Eh
Thermal correction to Gibbs Free Energy 0.246064 Eh
Sum of electronic and zero-point Energies -843.845772 Eh
Sum of electronic and thermal Energies -843.827732 Eh
Sum of electronic and thermal Enthalpies -843.826788 Eh
Sum of electronic and thermal Free Energies -843.892851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0082 0.8701 -3.9940 5.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9347 -103.2161 -110.8478 4.3552 7.1058 1.8774

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